============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fj5A10 LYS 32 HA 0.00 -0.07 0.21 -0.75 4.32 3.70 2fj5A10 LYS 32 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2fj5A10 LYS 32 HG3 0.00 0.02 -0.24 -0.04 1.46 1.20 2fj5A10 LYS 32 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 2fj5A10 LYS 32 HE3 0.00 -0.05 -0.24 -0.04 2.99 2.66 2fj5A10 LYS 32 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 2fj5A10 LYS 32 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 2fj5A10 LYS 32 HD2 0.00 -0.04 -0.16 -0.04 1.69 1.44 2fj5A10 LYS 32 HE2 0.00 -0.06 -0.08 -0.04 2.99 2.82 2fj5A10 SER 33 H 0.00 0.17 0.04 -0.55 8.46 8.13 2fj5A10 SER 33 HA 0.00 0.22 0.44 -0.75 4.49 4.39 2fj5A10 SER 33 HB3 0.00 0.25 -0.35 -0.04 3.93 3.79 2fj5A10 SER 33 HB2 0.00 -0.26 -0.28 -0.04 3.95 3.37 2fj5A10 CYS 34 H 0.00 0.13 -0.17 -0.55 8.50 7.91 2fj5A10 CYS 34 HA 0.00 0.16 0.43 -0.75 4.58 4.42 2fj5A10 CYS 34 HB3 0.00 -0.22 -0.17 -0.04 2.97 2.54 2fj5A10 CYS 34 HB2 0.00 0.25 -0.00 -0.04 2.97 3.18 2fj5A10 CYS 35 H 0.00 0.01 -0.01 -0.55 8.50 7.95 2fj5A10 CYS 35 HA 0.00 0.21 0.61 -0.75 4.58 4.65 2fj5A10 CYS 35 HB3 0.00 -0.13 0.22 -0.04 2.97 3.02 2fj5A10 CYS 35 HB2 0.00 -0.01 0.07 -0.04 2.97 2.99 2fj5A10 SER 36 H 0.00 -0.06 0.14 -0.55 8.46 8.00 2fj5A10 SER 36 HA 0.00 0.25 0.30 -0.75 4.49 4.28 2fj5A10 SER 36 HB3 0.00 -0.12 -0.30 -0.04 3.93 3.48 2fj5A10 SER 36 HB2 0.00 0.06 0.00 -0.04 3.95 3.98 2fj5A10 CYS 37 H 0.00 -0.15 0.10 -0.55 8.50 7.90 2fj5A10 CYS 37 HA 0.00 0.24 0.12 -0.75 4.58 4.19 2fj5A10 CYS 37 HB3 0.00 0.39 -0.36 -0.04 2.97 2.96 2fj5A10 CYS 37 HB2 0.00 -0.15 -0.45 -0.04 2.97 2.33 2fj5A10 CYS 38 H 0.00 0.32 -0.92 -0.55 8.50 7.35 2fj5A10 CYS 38 HA 0.00 0.17 0.61 -0.75 4.58 4.60 2fj5A10 CYS 38 HB3 0.00 -0.00 -0.27 -0.04 2.97 2.66 2fj5A10 CYS 38 HB2 0.00 -0.03 -0.09 -0.04 2.97 2.80 2fj5A10 PRO 39 HA 0.00 0.21 0.01 -0.51 4.44 4.15 2fj5A10 PRO 39 HB3 0.00 0.15 0.07 -0.04 2.02 2.20 2fj5A10 PRO 39 HG3 0.00 0.18 0.00 -0.04 2.03 2.17 2fj5A10 PRO 39 HD3 0.00 0.22 0.16 -0.04 3.65 3.99 2fj5A10 PRO 39 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2fj5A10 PRO 39 HG2 0.00 -0.29 0.04 -0.04 2.03 1.73 2fj5A10 PRO 39 HD2 0.00 -0.02 0.02 -0.04 3.68 3.63 2fj5A10 ALA 40 H 0.00 -0.15 0.00 -0.55 8.40 7.71 2fj5A10 ALA 40 HA 0.00 0.10 0.47 -0.75 4.34 4.15 2fj5A10 ALA 40 HB3 0.00 0.08 -0.03 -0.04 1.41 1.42 2fj5A10 GLU 41 H 0.00 0.11 0.08 -0.55 8.60 8.24 2fj5A10 GLU 41 HA 0.00 0.29 0.52 -0.75 4.29 4.34 2fj5A10 GLU 41 HB3 0.00 0.06 0.15 -0.04 1.99 2.15 2fj5A10 GLU 41 HG3 0.00 0.06 -0.02 -0.04 2.34 2.33 2fj5A10 GLU 41 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 2fj5A10 GLU 41 HG2 0.00 -0.05 -0.06 -0.04 2.34 2.19 2fj5A10 CYS 42 H 0.00 -0.01 -0.25 -0.55 8.50 7.69 2fj5A10 CYS 42 HA 0.00 0.20 0.53 -0.75 4.58 4.55 2fj5A10 CYS 42 HB3 0.00 0.06 0.02 -0.04 2.97 3.01 2fj5A10 CYS 42 HB2 0.00 -0.13 0.05 -0.04 2.97 2.85 2fj5A10 GLU 43 H 0.00 0.61 0.45 -0.55 8.60 9.12 2fj5A10 GLU 43 HA 0.00 0.09 0.24 -0.75 4.29 3.87 2fj5A10 GLU 43 HB3 0.00 0.08 0.15 -0.04 1.99 2.18 2fj5A10 GLU 43 HG3 0.00 -0.04 0.19 -0.04 2.34 2.45 2fj5A10 GLU 43 HB2 0.00 0.04 0.11 -0.04 2.09 2.19 2fj5A10 GLU 43 HG2 0.00 0.05 0.08 -0.04 2.34 2.43 2fj5A10 LYS 44 H 0.00 -0.04 -0.77 -0.55 8.42 7.05 2fj5A10 LYS 44 HA 0.00 0.21 0.69 -0.75 4.32 4.46 2fj5A10 LYS 44 HB3 0.00 -0.03 -0.06 -0.04 1.79 1.66 2fj5A10 LYS 44 HG3 0.00 0.05 0.02 -0.04 1.46 1.48 2fj5A10 LYS 44 HD3 0.00 -0.07 0.15 -0.04 1.68 1.72 2fj5A10 LYS 44 HE3 0.00 -0.05 0.02 -0.04 2.99 2.93 2fj5A10 LYS 44 HB2 0.00 -0.13 0.07 -0.04 1.87 1.77 2fj5A10 LYS 44 HG2 0.00 0.17 0.02 -0.04 1.46 1.61 2fj5A10 LYS 44 HD2 0.00 -0.14 -0.04 -0.04 1.69 1.46 2fj5A10 LYS 44 HE2 0.00 0.16 0.12 -0.04 2.99 3.22 2fj5A10 CYS 45 H 0.00 0.56 0.05 -0.55 8.50 8.56 2fj5A10 CYS 45 HA 0.00 -0.24 0.47 -0.75 4.58 4.06 2fj5A10 CYS 45 HB3 0.00 0.14 -0.02 -0.04 2.97 3.05 2fj5A10 CYS 45 HB2 0.00 0.12 0.10 -0.04 2.97 3.15 2fj5A10 ALA 46 H 0.00 0.26 -0.38 -0.55 8.40 7.73 2fj5A10 ALA 46 HA 0.00 0.08 0.24 -0.75 4.34 3.91 2fj5A10 ALA 46 HB3 0.00 0.04 -0.06 -0.04 1.41 1.36 2fj5A10 LYS 47 H 0.00 0.24 -0.74 -0.55 8.42 7.36 2fj5A10 LYS 47 HA 0.00 0.10 0.68 -0.75 4.32 4.35 2fj5A10 LYS 47 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 2fj5A10 LYS 47 HG3 0.00 0.13 0.22 -0.04 1.46 1.77 2fj5A10 LYS 47 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 2fj5A10 LYS 47 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2fj5A10 LYS 47 HB2 0.00 -0.02 0.14 -0.04 1.87 1.96 2fj5A10 LYS 47 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.40 2fj5A10 LYS 47 HD2 0.00 -0.05 0.05 -0.04 1.69 1.65 2fj5A10 LYS 47 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 2fj5A10 ASP 48 H 0.00 0.13 -0.07 -0.55 8.40 7.92 2fj5A10 ASP 48 HA 0.00 0.11 0.34 -0.75 4.63 4.32 2fj5A10 ASP 48 HB3 0.00 -0.06 -0.08 -0.04 2.70 2.52 2fj5A10 ASP 48 HB2 0.00 0.25 0.05 -0.04 2.71 2.96 2fj5A10 CYS 49 H 0.00 0.74 0.22 -0.55 8.50 8.91 2fj5A10 CYS 49 HA 0.00 -0.12 0.41 -0.75 4.58 4.12 2fj5A10 CYS 49 HB3 0.00 0.10 -0.05 -0.04 2.97 2.98 2fj5A10 CYS 49 HB2 0.00 0.11 0.08 -0.04 2.97 3.13 2fj5A10 VAL 50 H 0.00 0.12 -0.28 -0.55 8.24 7.53 2fj5A10 VAL 50 HA 0.00 0.21 0.16 -0.75 4.13 3.75 2fj5A10 VAL 50 HB 0.00 0.07 -0.17 -0.04 2.12 1.98 2fj5A10 VAL 50 HG13 0.00 0.08 -0.09 -0.04 0.97 0.91 2fj5A10 VAL 50 HG23 0.00 -0.04 -0.23 -0.04 0.95 0.63 2fj5A10 CYS 51 H 0.00 -0.01 -0.56 -0.55 8.50 7.38 2fj5A10 CYS 51 HA 0.00 0.14 0.38 -0.75 4.58 4.35 2fj5A10 CYS 51 HB3 0.00 0.07 -0.06 -0.04 2.97 2.95 2fj5A10 CYS 51 HB2 0.00 -0.14 -0.15 -0.04 2.97 2.64 2fj5A10 LYS 52 H 0.00 0.60 -0.06 -0.55 8.42 8.40 2fj5A10 LYS 52 HA 0.00 0.01 0.28 -0.75 4.32 3.86 2fj5A10 LYS 52 HB3 0.00 -0.04 0.16 -0.04 1.79 1.88 2fj5A10 LYS 52 HG3 0.00 0.04 -0.21 -0.04 1.46 1.25 2fj5A10 LYS 52 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.58 2fj5A10 LYS 52 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 2fj5A10 LYS 52 HB2 0.00 0.08 -0.10 -0.04 1.87 1.81 2fj5A10 LYS 52 HG2 0.00 0.02 0.03 -0.04 1.46 1.48 2fj5A10 LYS 52 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2fj5A10 LYS 52 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 2fj5A10 GLY 53 H 0.00 -0.06 -0.60 -0.55 8.43 7.23 2fj5A10 GLY 53 HA2 0.00 0.04 0.45 -0.51 4.01 3.99 2fj5A10 GLY 53 HA3 0.00 0.20 0.35 -0.51 4.01 4.05 2fj5A10 GLY 54 H 0.00 0.23 0.08 -0.55 8.43 8.20 2fj5A10 GLY 54 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 2fj5A10 GLY 54 HA3 0.00 0.09 0.33 -0.51 4.01 3.92 2fj5A10 GLU 55 H 0.00 0.07 -0.37 -0.55 8.60 7.75 2fj5A10 GLU 55 HA 0.00 0.07 0.47 -0.75 4.29 4.07 2fj5A10 GLU 55 HB3 0.00 0.11 0.04 -0.04 1.99 2.10 2fj5A10 GLU 55 HG3 0.00 -0.12 0.03 -0.04 2.34 2.21 2fj5A10 GLU 55 HB2 0.00 -0.05 0.12 -0.04 2.09 2.12 2fj5A10 GLU 55 HG2 0.00 0.06 0.03 -0.04 2.34 2.38 2fj5A10 ALA 56 H 0.00 0.07 -0.01 -0.55 8.40 7.92 2fj5A10 ALA 56 HA 0.00 0.07 0.40 -0.75 4.34 4.06 2fj5A10 ALA 56 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2fj5A10 ALA 57 H 0.00 0.51 -0.18 -0.55 8.40 8.18 2fj5A10 ALA 57 HA 0.00 0.08 0.47 -0.75 4.34 4.14 2fj5A10 ALA 57 HB3 0.00 -0.05 -0.01 -0.04 1.41 1.31 2fj5A10 GLU 58 H 0.00 0.30 -0.51 -0.55 8.60 7.85 2fj5A10 GLU 58 HA 0.00 -0.02 0.43 -0.75 4.29 3.95 2fj5A10 GLU 58 HB3 0.00 0.23 0.09 -0.04 1.99 2.27 2fj5A10 GLU 58 HG3 0.00 -0.02 0.05 -0.04 2.34 2.34 2fj5A10 GLU 58 HB2 0.00 0.08 0.00 -0.04 2.09 2.13 2fj5A10 GLU 58 HG2 0.00 -0.21 0.05 -0.04 2.34 2.14 2fj5A10 ALA 59 H 0.00 0.65 0.16 -0.55 8.40 8.67 2fj5A10 ALA 59 HA 0.00 -0.08 0.31 -0.75 4.34 3.82 2fj5A10 ALA 59 HB3 0.00 -0.06 0.11 -0.04 1.41 1.42 2fj5A10 GLU 60 H 0.00 0.12 -0.14 -0.55 8.60 8.04 2fj5A10 GLU 60 HA 0.00 0.07 0.17 -0.75 4.29 3.78 2fj5A10 GLU 60 HB3 0.00 0.07 0.10 -0.04 1.99 2.11 2fj5A10 GLU 60 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 2fj5A10 GLU 60 HB2 0.00 0.05 0.00 -0.04 2.09 2.10 2fj5A10 GLU 60 HG2 0.00 -0.07 0.03 -0.04 2.34 2.27 2fj5A10 ALA 61 H 0.00 0.33 -0.60 -0.55 8.40 7.58 2fj5A10 ALA 61 HA 0.00 0.11 0.69 -0.75 4.34 4.38 2fj5A10 ALA 61 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2fj5A10 GLU 62 H 0.00 0.36 -0.30 -0.55 8.60 8.11 2fj5A10 GLU 62 HA 0.00 0.23 0.27 -0.75 4.29 4.04 2fj5A10 GLU 62 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 2fj5A10 GLU 62 HG3 0.00 -0.00 -0.39 -0.04 2.34 1.91 2fj5A10 GLU 62 HB2 0.00 0.12 -0.15 -0.04 2.09 2.02 2fj5A10 GLU 62 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 2fj5A10 LYS 63 H 0.00 0.25 -0.50 -0.55 8.42 7.62 2fj5A10 LYS 63 HA 0.00 0.05 0.84 -0.75 4.32 4.46 2fj5A10 LYS 63 HB3 0.00 0.07 -0.18 -0.04 1.79 1.64 2fj5A10 LYS 63 HG3 0.00 0.05 -0.07 -0.04 1.46 1.40 2fj5A10 LYS 63 HD3 0.00 -0.05 -0.10 -0.04 1.68 1.49 2fj5A10 LYS 63 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2fj5A10 LYS 63 HB2 0.00 -0.08 -0.06 -0.04 1.87 1.69 2fj5A10 LYS 63 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 2fj5A10 LYS 63 HD2 0.00 -0.02 -0.40 -0.04 1.69 1.23 2fj5A10 LYS 63 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 2fj5A10 CYS 64 H 0.00 0.30 0.29 -0.55 8.50 8.55 2fj5A10 CYS 64 HA 0.00 0.37 0.56 -0.75 4.58 4.76 2fj5A10 CYS 64 HB3 0.00 0.00 0.08 -0.04 2.97 3.01 2fj5A10 CYS 64 HB2 0.00 0.01 0.03 -0.04 2.97 2.97 2fj5A10 SER 65 H 0.00 -0.00 0.18 -0.55 8.46 8.09 2fj5A10 SER 65 HA 0.00 0.09 0.38 -0.75 4.49 4.20 2fj5A10 SER 65 HB3 0.00 0.11 0.31 -0.04 3.93 4.31 2fj5A10 SER 65 HB2 0.00 0.08 0.06 -0.04 3.95 4.05 2fj5A10 CYS 66 H 0.00 0.10 -0.34 -0.55 8.50 7.71 2fj5A10 CYS 66 HA 0.00 0.19 0.12 -0.75 4.58 4.13 2fj5A10 CYS 66 HB3 0.00 0.09 -0.03 -0.04 2.97 2.99 2fj5A10 CYS 66 HB2 0.00 0.12 -0.03 -0.04 2.97 3.02 2fj5A10 CYS 67 H 0.00 -0.04 -0.09 -0.55 8.50 7.82 2fj5A10 CYS 67 HA 0.00 0.12 0.61 -0.75 4.58 4.55 2fj5A10 CYS 67 HB3 0.00 -0.04 -0.02 -0.04 2.97 2.87 2fj5A10 CYS 67 HB2 0.00 -0.02 0.05 -0.04 2.97 2.96 2fj5A10 GLN 68 H 0.00 -0.10 -0.29 -0.55 8.47 7.53 2fj5A10 GLN 68 HA 0.00 0.19 0.56 -0.75 4.36 4.36 2fj5A10 GLN 68 HB3 0.00 -0.07 -0.00 -0.04 2.02 1.90 2fj5A10 GLN 68 HG3 0.00 0.12 0.09 -0.04 2.39 2.56 2fj5A10 GLN 68 HE21 0.00 0.19 0.15 -0.04 6.97 7.27 2fj5A10 GLN 68 HE22 0.00 0.51 0.40 -0.04 7.69 8.57 2fj5A10 GLN 68 HB2 0.00 0.09 0.07 -0.04 2.15 2.27 2fj5A10 GLN 68 HG2 0.00 0.08 0.10 -0.04 2.40 2.54